Greg Landrum
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2bb34056dd
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first pass at adding support for atom invariants in the rdkit, atom-pairs, and topological torsions fingerprints
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2012-03-25 12:58:42 +00:00 |
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Greg Landrum
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ccbf50075b
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add another experimental version of the layered fingerprint (backup commit, this is not yet done)
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2011-12-08 06:03:03 +00:00 |
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Greg Landrum
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3b3d44db16
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remove exe property from source files
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2011-01-13 04:22:56 +00:00 |
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Greg Landrum
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c07c7220c7
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more tuning of the substruct fingerprint
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2010-11-22 04:12:00 +00:00 |
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Greg Landrum
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9301733e6c
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another round of query fingerprint improvement
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2010-11-20 15:23:42 +00:00 |
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Greg Landrum
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7fcea91f8b
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be more permissive about including bits in the fp
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2010-11-16 05:30:11 +00:00 |
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Greg Landrum
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f3fbef45c5
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update copyright statements
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2010-09-26 17:04:37 +00:00 |
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Greg Landrum
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4b78f97572
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add findAllPathsOfLengthsMtoN(), corresponds to findAllSubgraphsOfLengthsMtoN()
support path-based (i.e. non-branched fingerprints)
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2010-08-21 00:20:18 +00:00 |
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Greg Landrum
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c78be3f5ee
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another change to the hashing mechanism; version bump; query miss cleared up
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2010-08-14 11:35:00 +00:00 |
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Greg Landrum
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688fd98e6a
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fix an SSS fingerprint bug
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2010-08-09 06:40:17 +00:00 |
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Greg Landrum
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8800620677
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fix a problem with layered fingerprint hashing; switch back to using the RNG to generate bits
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2010-07-27 19:56:54 +00:00 |
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Greg Landrum
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f23262a823
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working towards fix for sf.net issue 3030388; note: this still needs testing
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2010-07-17 03:53:46 +00:00 |
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Greg Landrum
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20096c76a9
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refactoring of the BitVect interface to make capitalization consistent
w/ the rest of the RDKit. i.e.: SetNumBits -> setNumBits
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2010-05-30 15:15:46 +00:00 |
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Greg Landrum
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bdc4f497db
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optimization
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2010-02-08 06:13:28 +00:00 |
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Greg Landrum
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655ec54b16
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fix and test issue 2875658
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2009-10-10 06:05:24 +00:00 |
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Greg Landrum
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db4b9aaab4
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handle sf.net issue 2848863
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2009-09-02 03:50:34 +00:00 |
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Greg Landrum
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bd738367e3
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remove the function DaylightFingerprintMol()
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2009-07-02 04:32:36 +00:00 |
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Greg Landrum
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621b99f225
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some optimization work
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2009-05-10 04:10:29 +00:00 |
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Greg Landrum
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cde962ad6e
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support queries better in the layered fingerprinting
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2009-05-07 13:29:54 +00:00 |
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Greg Landrum
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498dccf417
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support more control over layered fps
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2009-04-15 09:47:46 +00:00 |
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Greg Landrum
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e94b0090ae
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make the layered fingerprints more suited for substructure filtering
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2009-02-10 10:17:22 +00:00 |
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Greg Landrum
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c276cd0fe7
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indicate that DaylightFingerprintMol() is deprecated
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2009-02-09 06:26:07 +00:00 |
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Greg Landrum
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dc87df759a
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merge in layered fingerprints branch (https://rdkit.svn.sourceforge.net/svnroot/rdkit/branches/LayeredFingerprints_22Nov2008), revs 889:922
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2008-12-11 04:55:08 +00:00 |
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Greg Landrum
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0603f82abb
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be a bit more specific about sizes
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2008-05-19 09:30:49 +00:00 |
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Greg Landrum
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f71a301574
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rename the new fingerprint to RDKFingerprint instead of RDKFingerprint2
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2008-05-08 18:44:45 +00:00 |
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Greg Landrum
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359b545bdf
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change of opinion here: there's no point in breaking backwards compatibility with the old (to be retired) fp algorithm
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2008-05-07 07:07:57 +00:00 |
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Greg Landrum
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82262a3f31
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use a different RNG and different approach for generating seeds.
NOTE: this breaks compatibility of fingerprints
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2008-05-07 05:56:32 +00:00 |
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Greg Landrum
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e8c8bfd318
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tracking the hashes doesn't make a difference in runtime in the end, so don't bother
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2008-04-09 12:28:24 +00:00 |
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Greg Landrum
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8f8a885b50
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test required fp trends;some optimization work
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2008-04-09 07:10:30 +00:00 |
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Greg Landrum
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8ab7173cde
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make sure sim(C1CCC1,CCCC)>sim(C1CC1,CCC)
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2008-04-09 05:43:49 +00:00 |
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Greg Landrum
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a1ed48bccb
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add an alternate approach for hashing fingerprints
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2008-04-08 16:06:25 +00:00 |
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Greg Landrum
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430a83bd96
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merge in the jamfiles from the bjam branch;
various and sundry minor code cleanups;
this probably does not yet build on windows... that is next
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2007-11-23 15:55:30 +00:00 |
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Greg Landrum
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e93d67efab
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fix a problem with the folding and test that folding is doing something reasonable
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2007-10-04 05:15:33 +00:00 |
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Greg Landrum
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560239d7c0
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move fingerprint folding stuff into C++. This implementation should break no existing code
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2007-09-27 05:27:16 +00:00 |
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Greg Landrum
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5d03333c22
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setup svn keywords (should have done this before import... grn)
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2006-05-06 22:54:39 +00:00 |
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Greg Landrum
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75a79b6327
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initial import
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2006-05-06 22:20:08 +00:00 |
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